/6H2O/6Agua-BF3/gas CONF97

Title:	/6H2O/6Agua-BF3/gas CONF97_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498710
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.193016	0.970472	0.311896
F	-1.135729	0.822282	1.301507
F	-0.008408	2.294194	-0.058186
F	1.035259	0.416249	0.711720
O	-0.700477	0.230265	-0.915262
H	-0.852942	-0.785068	-0.841346
H	-0.221369	0.434614	-1.787265
H	1.873289	2.491800	-1.046145
H	-1.183280	-4.041613	1.902247
H	-0.633627	-0.610048	3.071756
O	0.616586	0.736787	-3.044234
H	1.395198	1.217121	-2.674192
O	-1.002089	-2.273808	-0.839830
H	-1.204220	-2.655393	0.055551
H	0.174090	1.349518	-3.639107
H	-0.203213	-2.713836	-1.142796
O	-1.364125	-3.150114	1.602706
H	-0.857445	-2.538988	2.184299
O	2.495643	2.049186	-1.636646
H	2.931136	1.398164	-1.076454
O	0.011622	-1.321991	3.014183
H	0.673217	-0.956206	2.416944

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.405589
B1	F3	1.386824
B1	F2	1.374772
B1	O5	1.520309
O5	H6	1.029374
O5	H7	1.015723
H8	O19	0.965362
H9	O17	0.957706
H10	O21	0.962561
O11	H15	0.961829
O11	H12	0.986858
O13	H16	0.961049
O13	H14	0.994068
O17	H18	0.984099
O19	H20	0.962964
O21	H22	0.963432

Total SCF energy

	Value	Units
Total Energy	-781.68661292	Eh
Nuclear Repulsion	668.96845476	Eh
Electronic Energy	-1450.65506768	Eh
One Electron Energy	-2416.83374952	Eh
Two Electron Energy	966.17868184	Eh
Potential Energy	-1558.67817194	Eh
Kinetic Energy	776.99155902	Eh
Virial Ratio	2.00604261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08084	-1.12911	0.95173
y	-11.47859	10.34521	-1.13338
z	-4.88269	4.21810	-0.66459
μ [Debye]			4.12368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68661292	Eh
Dispersion correction	-0.00798915	Eh
Final Single Point Energy	-781.61969635	Eh
Nuclear Repulsion	668.96845476	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.190514	0.967852	0.310612
F	-1.134686	0.822829	1.299730
F	-0.001573	2.290859	-0.058532
F	1.035077	0.408974	0.711318
O	-0.699143	0.229768	-0.917188
H	-0.852713	-0.784803	-0.843143
H	-0.219556	0.434319	-1.788965
H	1.866048	2.490758	-1.049268
H	-1.181197	-4.040158	1.899749
H	-0.631922	-0.610318	3.080187
O	0.619759	0.736476	-3.044175
H	1.395550	1.220402	-2.675091
O	-1.004601	-2.272110	-0.840117
H	-1.203894	-2.653213	0.056337
H	0.178187	1.345037	-3.641241
H	-0.208884	-2.712658	-1.146096
O	-1.363217	-3.148665	1.601314
H	-0.859833	-2.538036	2.185871
O	2.494882	2.054730	-1.637145
H	2.924123	1.403530	-1.075707
O	0.011731	-1.323366	3.020694
H	0.672480	-0.958621	2.422206

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.405341
B1	F3	1.386475
B1	F2	1.375081
B1	O5	1.520186
O5	H6	1.028796
O5	H7	1.015795
H8	O19	0.964962
H9	O17	0.957577
H10	O21	0.962427
O11	H15	0.960115
O11	H12	0.986032
O13	H16	0.959620
O13	H14	0.994277
O17	H18	0.983855
O19	H20	0.961000
O21	H22	0.963232

Total SCF energy

	Value	Units
Total Energy	-781.68667690	Eh
Nuclear Repulsion	669.02933987	Eh
Electronic Energy	-1450.71601677	Eh
One Electron Energy	-2416.93567433	Eh
Two Electron Energy	966.21965756	Eh
Potential Energy	-1558.69414048	Eh
Kinetic Energy	777.00746358	Eh
Virial Ratio	2.00602210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05144	-1.11616	0.93528
y	-11.45654	10.31821	-1.13833
z	-4.87715	4.21177	-0.66537
μ [Debye]			4.10897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6866769	Eh
Dispersion correction	-0.0079904	Eh
Final Single Point Energy	-781.61976134	Eh
Nuclear Repulsion	669.02933987	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.184067	0.959932	0.307756
F	-1.130065	0.819260	1.296365
F	0.012901	2.282610	-0.057346
F	1.036927	0.391535	0.707282
O	-0.696429	0.228946	-0.922272
H	-0.853189	-0.784682	-0.848843
H	-0.215993	0.434796	-1.793472
H	1.850895	2.497174	-1.054214
H	-1.176688	-4.036160	1.892161
H	-0.628115	-0.610246	3.105090
O	0.626421	0.734057	-3.045755
H	1.400835	1.220621	-2.679769
O	-1.013216	-2.268638	-0.841304
H	-1.205454	-2.647239	0.058400
H	0.189362	1.336134	-3.650335
H	-0.224407	-2.712780	-1.156055
O	-1.362194	-3.143655	1.599093
H	-0.861986	-2.536171	2.188785
O	2.488283	2.069396	-1.638871
H	2.910919	1.419844	-1.072985
O	0.010872	-1.326742	3.039279
H	0.670485	-0.964408	2.438377

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.404821
B1	F3	1.386208
B1	F2	1.375518
B1	O5	1.519811
O5	H6	1.028303
O5	H7	1.015964
H8	O19	0.964926
H9	O17	0.957531
H10	O21	0.962290
O11	H15	0.958663
O11	H12	0.985093
O13	H16	0.958410
O13	H14	0.994868
O17	H18	0.983352
O19	H20	0.959566
O21	H22	0.963046

Total SCF energy

	Value	Units
Total Energy	-781.68672346	Eh
Nuclear Repulsion	669.04002244	Eh
Electronic Energy	-1450.72674590	Eh
One Electron Energy	-2416.95151340	Eh
Two Electron Energy	966.22476750	Eh
Potential Energy	-1558.70885186	Eh
Kinetic Energy	777.02212840	Eh
Virial Ratio	2.00600317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99093	-1.07513	0.91580
y	-11.38802	10.24245	-1.14557
z	-4.86528	4.19673	-0.66855
μ [Debye]			4.09694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68672346	Eh
Dispersion correction	-0.00798775	Eh
Final Single Point Energy	-781.61984025	Eh
Nuclear Repulsion	669.04002244	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.181581	0.955886	0.307009
F	-1.126904	0.813404	1.295870
F	0.015772	2.279891	-0.054085
F	1.039183	0.385724	0.704098
O	-0.695405	0.228929	-0.924662
H	-0.854089	-0.784835	-0.852194
H	-0.214213	0.435368	-1.795388
H	1.846075	2.502457	-1.058460
H	-1.173680	-4.033816	1.889491
H	-0.626927	-0.612025	3.116441
O	0.630314	0.732050	-3.047161
H	1.401365	1.223790	-2.680439
O	-1.018207	-2.267611	-0.842782
H	-1.207310	-2.644470	0.058529
H	0.193207	1.329629	-3.656952
H	-0.232225	-2.714629	-1.161648
O	-1.361381	-3.141041	1.598454
H	-0.865838	-2.533617	2.192139
O	2.487312	2.075009	-1.639542
H	2.909034	1.427462	-1.069641
O	0.011642	-1.328549	3.047080
H	0.669955	-0.965420	2.445222

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.404646
B1	F3	1.386480
B1	F2	1.375421
B1	O5	1.519702
O5	H6	1.028664
O5	H7	1.016035
H8	O19	0.965170
H9	O17	0.957591
H10	O21	0.962283
O11	H15	0.959171
O11	H12	0.985298
O13	H16	0.958785
O13	H14	0.995060
O17	H18	0.983356
O19	H20	0.960184
O21	H22	0.963053

Total SCF energy

	Value	Units
Total Energy	-781.68669391	Eh
Nuclear Repulsion	668.92279466	Eh
Electronic Energy	-1450.60948858	Eh
One Electron Energy	-2416.72740166	Eh
Two Electron Energy	966.11791308	Eh
Potential Energy	-1558.70428346	Eh
Kinetic Energy	777.01758954	Eh
Virial Ratio	2.00600901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96271	-1.05850	0.90421
y	-11.34971	10.20622	-1.14349
z	-4.86450	4.19511	-0.66939
μ [Debye]			4.07738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68669391	Eh
Dispersion correction	-0.00798326	Eh
Final Single Point Energy	-781.61986565	Eh
Nuclear Repulsion	668.92279466	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.174731	0.945141	0.305444
F	-1.117067	0.795751	1.295638
F	0.021490	2.273190	-0.045083
F	1.046944	0.372469	0.694671
O	-0.692838	0.228297	-0.930220
H	-0.857626	-0.785886	-0.859842
H	-0.209251	0.434096	-1.799739
H	1.834170	2.518708	-1.065593
H	-1.168474	-4.027220	1.882080
H	-0.625491	-0.615443	3.144998
O	0.640378	0.726409	-3.050779
H	1.406186	1.226534	-2.682426
O	-1.033568	-2.265526	-0.847042
H	-1.213787	-2.637509	0.058582
H	0.205475	1.314355	-3.673479
H	-0.254984	-2.720213	-1.176238
O	-1.361511	-3.132735	1.599240
H	-0.865555	-2.528951	2.195906
O	2.481036	2.091383	-1.641080
H	2.905739	1.449696	-1.064265
O	0.012170	-1.331851	3.067526
H	0.667380	-0.967108	2.463100

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.404258
B1	F3	1.387475
B1	F2	1.375063
B1	O5	1.519594
O5	H6	1.029891
O5	H7	1.016008
H8	O19	0.965519
H9	O17	0.957792
H10	O21	0.962213
O11	H15	0.960508
O11	H12	0.986038
O13	H16	0.959845
O13	H14	0.995492
O17	H18	0.983127
O19	H20	0.961691
O21	H22	0.963155

Total SCF energy

	Value	Units
Total Energy	-781.68659145	Eh
Nuclear Repulsion	668.62382751	Eh
Electronic Energy	-1450.31041896	Eh
One Electron Energy	-2416.16002594	Eh
Two Electron Energy	965.84960699	Eh
Potential Energy	-1558.69119732	Eh
Kinetic Energy	777.00460588	Eh
Virial Ratio	2.00602569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89968	-1.00821	0.89147
y	-11.25396	10.11199	-1.14197
z	-4.86934	4.19148	-0.67786
μ [Debye]			4.06554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68659145	Eh
Dispersion correction	-0.00797183	Eh
Final Single Point Energy	-781.61989823	Eh
Nuclear Repulsion	668.62382751	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.171640	0.941403	0.305341
F	-1.111991	0.787323	1.296477
F	0.021843	2.271165	-0.041575
F	1.051764	0.369885	0.690480
O	-0.691463	0.227470	-0.931483
H	-0.860649	-0.786502	-0.861778
H	-0.206111	0.430596	-1.800307
H	1.828707	2.524184	-1.063832
H	-1.165623	-4.024310	1.881389
H	-0.625706	-0.619236	3.152452
O	0.645801	0.722937	-3.051660
H	1.410157	1.224567	-2.682137
O	-1.041513	-2.265137	-0.850215
H	-1.219714	-2.634652	0.056546
H	0.211477	1.308583	-3.676413
H	-0.264873	-2.722184	-1.180151
O	-1.360273	-3.130142	1.599129
H	-0.868326	-2.525395	2.198494
O	2.475693	2.099856	-1.641201
H	2.906853	1.460484	-1.066847
O	0.014163	-1.333216	3.071224
H	0.667505	-0.964093	2.467472

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.404166
B1	F3	1.387823
B1	F2	1.374900
B1	O5	1.519753
O5	H6	1.030350
O5	H7	1.015717
H8	O19	0.965402
H9	O17	0.957651
H10	O21	0.962184
O11	H15	0.960174
O11	H12	0.986114
O13	H16	0.959645
O13	H14	0.995245
O17	H18	0.983346
O19	H20	0.961550
O21	H22	0.963132

Total SCF energy

	Value	Units
Total Energy	-781.68658984	Eh
Nuclear Repulsion	668.59974152	Eh
Electronic Energy	-1450.28633136	Eh
One Electron Energy	-2416.11760183	Eh
Two Electron Energy	965.83127047	Eh
Potential Energy	-1558.69092159	Eh
Kinetic Energy	777.00433176	Eh
Virial Ratio	2.00602604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87098	-0.98509	0.88589
y	-11.22048	10.08110	-1.13938
z	-4.86659	4.19424	-0.67236
μ [Debye]			4.04700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68658984	Eh
Dispersion correction	-0.00796971	Eh
Final Single Point Energy	-781.61990033	Eh
Nuclear Repulsion	668.59974152	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.169173	0.939723	0.305969
F	-1.107659	0.780967	1.298027
F	0.019962	2.270599	-0.039068
F	1.056618	0.371434	0.687990
O	-0.689613	0.226244	-0.931208
H	-0.863826	-0.787012	-0.861646
H	-0.201659	0.425447	-1.798992
H	1.822513	2.525676	-1.061681
H	-1.166726	-4.022305	1.881926
H	-0.626938	-0.621352	3.152963
O	0.653398	0.718031	-3.050655
H	1.412295	1.226891	-2.679667
O	-1.050797	-2.265044	-0.852944
H	-1.227434	-2.633593	0.053936
H	0.215520	1.299287	-3.676127
H	-0.275042	-2.723234	-1.182159
O	-1.360668	-3.127811	1.600689
H	-0.860537	-2.524930	2.195013
O	2.472490	2.108020	-1.640714
H	2.910262	1.470514	-1.070324
O	0.015250	-1.332995	3.071456
H	0.667839	-0.960974	2.468628

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.404085
B1	F3	1.387823
B1	F2	1.374823
B1	O5	1.520038
O5	H6	1.030474
O5	H7	1.015298
H8	O19	0.965498
H9	O17	0.957511
H10	O21	0.962021
O11	H15	0.959589
O11	H12	0.986152
O13	H16	0.959227
O13	H14	0.994716
O17	H18	0.983269
O19	H20	0.960939
O21	H22	0.963158

Total SCF energy

	Value	Units
Total Energy	-781.68662284	Eh
Nuclear Repulsion	668.60307879	Eh
Electronic Energy	-1450.28970163	Eh
One Electron Energy	-2416.11070635	Eh
Two Electron Energy	965.82100472	Eh
Potential Energy	-1558.69500895	Eh
Kinetic Energy	777.00838611	Eh
Virial Ratio	2.00602083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84999	-0.96792	0.88208
y	-11.21003	10.06841	-1.14161
z	-4.87342	4.20006	-0.67335
μ [Debye]			4.04676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68662284	Eh
Dispersion correction	-0.0079703	Eh
Final Single Point Energy	-781.61989221	Eh
Nuclear Repulsion	668.60307879	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.167567	0.939444	0.306469
F	-1.106062	0.781031	1.298620
F	0.021335	2.270054	-0.038722
F	1.058149	0.371307	0.688258
O	-0.688237	0.225773	-0.930681
H	-0.866110	-0.786545	-0.860986
H	-0.198093	0.422722	-1.797501
H	1.817241	2.527962	-1.061014
H	-1.166014	-4.022423	1.882881
H	-0.625460	-0.622684	3.153238
O	0.658801	0.713532	-3.048620
H	1.414942	1.227069	-2.678778
O	-1.057898	-2.264100	-0.853847
H	-1.231546	-2.633472	0.053158
H	0.219790	1.290790	-3.677300
H	-0.284251	-2.724005	-1.186444
O	-1.359710	-3.128159	1.600559
H	-0.860261	-2.524562	2.194889
O	2.469215	2.114660	-1.640842
H	2.911481	1.480265	-1.070680
O	0.017165	-1.333950	3.070850
H	0.669164	-0.961134	2.467910

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.403895
B1	F3	1.387575
B1	F2	1.374857
B1	O5	1.520185
O5	H6	1.030186
O5	H7	1.015090
H8	O19	0.965448
H9	O17	0.957566
H10	O21	0.962109
O11	H15	0.959790
O11	H12	0.986029
O13	H16	0.959512
O13	H14	0.994609
O17	H18	0.983365
O19	H20	0.960802
O21	H22	0.963136

Total SCF energy

	Value	Units
Total Energy	-781.68666922	Eh
Nuclear Repulsion	668.61170278	Eh
Electronic Energy	-1450.29837199	Eh
One Electron Energy	-2416.12699753	Eh
Two Electron Energy	965.82862554	Eh
Potential Energy	-1558.69672222	Eh
Kinetic Energy	777.01005301	Eh
Virial Ratio	2.00601873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83573	-0.95726	0.87847
y	-11.20990	10.06691	-1.14300
z	-4.87896	4.20384	-0.67511
μ [Debye]			4.04612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68666922	Eh
Dispersion correction	-0.00796973	Eh
Final Single Point Energy	-781.61989615	Eh
Nuclear Repulsion	668.61170278	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF97_orca
B	-0.167567	0.939444	0.306469
F	-1.106062	0.781031	1.298620
F	0.021335	2.270054	-0.038722
F	1.058149	0.371307	0.688258
O	-0.688237	0.225773	-0.930681
H	-0.866110	-0.786545	-0.860986
H	-0.198093	0.422722	-1.797501
H	1.817241	2.527962	-1.061014
H	-1.166014	-4.022423	1.882881
H	-0.625460	-0.622684	3.153238
O	0.658801	0.713532	-3.048620
H	1.414942	1.227069	-2.678778
O	-1.057898	-2.264100	-0.853847
H	-1.231546	-2.633472	0.053158
H	0.219790	1.290790	-3.677300
H	-0.284251	-2.724005	-1.186444
O	-1.359710	-3.128159	1.600559
H	-0.860261	-2.524562	2.194889
O	2.469215	2.114660	-1.640842
H	2.911481	1.480265	-1.070680
O	0.017165	-1.333950	3.070850
H	0.669164	-0.961134	2.467910

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.403895
B1	F3	1.387575
B1	F2	1.374857
B1	O5	1.520185
O5	H6	1.030186
O5	H7	1.015090
H8	O19	0.965448
H9	O17	0.957566
H10	O21	0.962109
O11	H15	0.959790
O11	H12	0.986029
O13	H16	0.959512
O13	H14	0.994609
O17	H18	0.983365
O19	H20	0.960802
O21	H22	0.963136

Total SCF energy

	Value	Units
Total Energy	-781.68666817	Eh
Nuclear Repulsion	668.61170278	Eh
Electronic Energy	-1450.29837094	Eh
One Electron Energy	-2416.12678891	Eh
Two Electron Energy	965.82841797	Eh
Potential Energy	-1558.69665562	Eh
Kinetic Energy	777.00998745	Eh
Virial Ratio	2.00601882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83573	-0.95723	0.87850
y	-11.20990	10.06686	-1.14305
z	-4.87896	4.20386	-0.67510
μ [Debye]			4.04624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68666817	Eh
Dispersion correction	-0.00796973	Eh
Final Single Point Energy	-781.6198951	Eh
Nuclear Repulsion	668.61170278	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges